tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

C30H38N6O4 — CID 59845663

IUPACtert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H38N6O4/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35)
InChIKeyMQYTVUPRHGGHTH-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.28
Rot. Bonds10

About tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 59845663) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID59845663
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Nametert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H38N6O4/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35)
InChIKeyMQYTVUPRHGGHTH-UHFFFAOYSA-N
XLogP6.28
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 59845663) is tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is MQYTVUPRHGGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35).
What are the key properties of tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 59845663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).